1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione

C16H15BrN2O2S — CID 9172212

IUPAC1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CN(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O2S/c1-10-3-5-13-12(7-10)15(20)16(21)19(13)9-18(2)8-11-4-6-14(17)22-11/h3-7H,8-9H2,1-2H3
InChIKeyVBWGUQPYTZTZAU-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.44
Rot. Bonds4

About 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione

1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione (PubChem CID 9172212) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione
PubChem CID9172212
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CN(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O2S/c1-10-3-5-13-12(7-10)15(20)16(21)19(13)9-18(2)8-11-4-6-14(17)22-11/h3-7H,8-9H2,1-2H3
InChIKeyVBWGUQPYTZTZAU-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione (CID 9172212) is 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2CN(C)Cc1ccc(Br)s1.
What is the InChIKey of 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione?
The InChIKey is VBWGUQPYTZTZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-10-3-5-13-12(7-10)15(20)16(21)19(13)9-18(2)8-11-4-6-14(17)22-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione?
1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione has a molecular weight of 379.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 9172212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).